Information card for entry 4109246

Structure parameters

• Formula: C18 H17 Cl F N O S
• Calculated formula: C18 H17 Cl F N O S
• SMILES: Clc1cc([C@@H](Nc2ccccc2)[C@H]2CSCCC2=O)ccc1F
• Title of publication: Chiral Brønsted Acid-Catalyzed Direct Asymmetric Mannich Reaction
• Authors of publication: Qi-Xiang Guo; Hua Liu; Chang Guo; Shi-Wei Luo; Yi Gu; Liu-Zhu Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3790 - 3791
• a: 10.133 ± 0.002 Å
• b: 8.577 ± 0.0017 Å
• c: 10.561 ± 0.002 Å
• α: 90°
• β: 110.95 ± 0.03°
• γ: 90°
• Cell volume: 857.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No